1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C19H18F2N2O2 — CID 166130078

IUPAC1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Oc3ccnc(C(C)(F)F)c3)cc2C1
InChIInChI=1S/C19H18F2N2O2/c1-3-18(24)23-9-7-13-4-5-15(10-14(13)12-23)25-16-6-8-22-17(11-16)19(2,20)21/h3-6,8,10-11H,1,7,9,12H2,2H3
InChIKeyDAPJWEHHWUVYMZ-UHFFFAOYSA-N
MW344.36 g/mol
LogP4.06
Rot. Bonds4

About 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 166130078) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID166130078
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Oc3ccnc(C(C)(F)F)c3)cc2C1
InChIInChI=1S/C19H18F2N2O2/c1-3-18(24)23-9-7-13-4-5-15(10-14(13)12-23)25-16-6-8-22-17(11-16)19(2,20)21/h3-6,8,10-11H,1,7,9,12H2,2H3
InChIKeyDAPJWEHHWUVYMZ-UHFFFAOYSA-N
XLogP4.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130044
1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130047
1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129994
3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile
CID 166130003
1-[7-[difluoro-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 171473778
1-[6-ethyl-7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130020
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169116381
7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 66721650
1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130110
1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096966
1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen
CID 166130038

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 166130078) is 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(Oc3ccnc(C(C)(F)F)c3)cc2C1.
What is the InChIKey of 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is DAPJWEHHWUVYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c1-3-18(24)23-9-7-13-4-5-15(10-14(13)12-23)25-16-6-8-22-17(11-16)19(2,20)21/h3-6,8,10-11H,1,7,9,12H2,2H3.
What are the key properties of 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 344.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166130078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).